ChemSpider 2D Image | N-[(2R,3R)-2-(3-Pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzamide | C20H23N3O

N-[(2R,3R)-2-(3-Pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzamide

  • Molecular FormulaC20H23N3O
  • Average mass321.416 Da
  • Monoisotopic mass321.184113 Da
  • ChemSpider ID8262968

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzamide, N-[(2R,3R)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]- [ACD/Index Name]
N-[(2R,3R)-2-(3-Pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzamid [German] [ACD/IUPAC Name]
N-[(2R,3R)-2-(3-Pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzamide [ACD/IUPAC Name]
N-[(2R,3R)-2-(3-Pyridinylméthyl)-1-azabicyclo[2.2.2]oct-3-yl]benzamide [French] [ACD/IUPAC Name]
N-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzamide
CHEMBL194291
N-((2R,3R)-2-Pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-benzamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 545.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.8±24.6 °C
Index of Refraction: 1.630
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.83
Polar Surface Area: 45 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 265.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.12E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1140
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2745.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.688E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -14.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6276
   Biowin2 (Non-Linear Model)     :   0.4136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9128  (months      )
   Biowin4 (Primary Survey Model) :   3.2190  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1013
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2898
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.49E-006 Pa (4.12E-008 mm Hg)
  Log Koa (Koawin est  ): 16.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.546 
       Octanol/air (Koa) model:  1.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.4793 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.607E+005
      Log Koc:  5.206 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.289 (BCF = 19.47)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.145E+012  hours   (2.144E+011 days)
    Half-Life from Model Lake : 5.613E+013  hours   (2.339E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.52e-008       3.11         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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